Details of the Drug

General Information of Drug (ID: DM3LKAR)

Drug Name

ER-35786

Synonyms

E-1010; (1R,5S,6S)-6-[1(R)-Hydroxymethyl]-2-[2(S)-[1(R)-hydroxy-1-[pyrrolidin-3(R)-yl]methyl]pyrrolidin-4(S)-ylsulfanyl]-1-methyl-1-carba-2-penem-3-carboxylic acid monohydrochloride

Indication

Disease Entry	ICD 11	Status	REF
Bacterial infection	1A00-1C4Z	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

448

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

6

Hydrogen Bond Donor Count

6

Hydrogen Bond Acceptor Count

8

Chemical Identifiers

Formula: C19H30ClN3O5S
IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[(R)-hydroxy-[(3R)-pyrrolidin-3-yl]methyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydrochloride
Canonical SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)[C@@H]([C@@H]4CCNC4)O)C(=O)O)[C@@H](C)O.Cl
InChI: InChI=1S/C19H29N3O5S.ClH/c1-8-14-13(9(2)23)18(25)22(14)15(19(26)27)17(8)28-11-5-12(21-7-11)16(24)10-3-4-20-6-10;/h8-14,16,20-21,23-24H,3-7H2,1-2H3,(H,26,27);1H/t8-,9-,10-,11+,12+,13-,14-,16-;/m1./s1
InChIKey: WRVJTXDJDKITNK-XNGFCKKMSA-N

Cross-matching ID

PubChem CID: 6918311
CAS Number: 186319-97-1
TTD ID: D0ZA2L

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Penicillin binding protein (Bact PBP)	TTJP4SM	NOUNIPROTAC	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800005932)
2	In vitro and in vivo antibacterial activities of ER-35786, a new antipseudomonal carbapenem. Antimicrob Agents Chemother. 1997 Feb;41(2):298-307.